REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1aix_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 1.607 110.417 108.800 0.016 0.000 2.168 2 G HA2 -0.190 3.773 3.960 0.004 0.000 0.263 2 G HA3 -0.190 3.773 3.960 0.004 0.000 0.263 2 G C -0.323 174.592 174.900 0.025 0.000 0.977 2 G CA 0.652 45.762 45.100 0.016 0.000 0.659 2 G HN 1.404 nan 8.290 nan 0.000 0.533 3 L N 0.941 122.182 121.223 0.030 0.000 2.295 3 L HA 0.488 4.830 4.340 0.004 0.000 0.281 3 L C 0.845 177.748 176.870 0.054 0.000 1.018 3 L CA -0.919 53.945 54.840 0.040 0.000 0.841 3 L CB 1.197 43.274 42.059 0.030 0.000 1.218 3 L HN 0.082 nan 8.230 nan 0.000 0.424 4 R N 3.710 124.262 120.500 0.087 0.000 2.389 4 R HA 0.145 4.487 4.340 0.004 0.000 0.295 4 R C -1.593 174.759 176.300 0.086 0.000 1.075 4 R CA -1.488 54.683 56.100 0.119 0.000 1.005 4 R CB 0.687 31.126 30.300 0.231 0.000 0.987 4 R HN 0.289 nan 8.270 nan 0.000 0.452 5 P HA -0.140 nan 4.420 nan 0.000 0.216 5 P C 0.492 177.761 177.300 -0.051 0.000 1.150 5 P CA 1.327 64.428 63.100 0.002 0.000 0.837 5 P CB 0.263 31.962 31.700 -0.002 0.000 0.786 6 L N -4.075 117.094 121.223 -0.091 0.000 2.628 6 L HA 0.184 4.526 4.340 0.004 0.000 0.229 6 L C 0.983 177.423 176.870 -0.717 0.000 1.137 6 L CA 0.183 54.802 54.840 -0.369 0.000 0.909 6 L CB -0.133 41.635 42.059 -0.486 0.000 1.137 6 L HN -0.045 nan 8.230 nan 0.000 0.470 7 F N -0.718 119.232 119.950 -0.000 0.000 1.948 7 F HA 0.144 4.671 4.527 -0.000 0.000 0.221 7 F C 2.093 177.893 175.800 -0.000 0.000 1.234 7 F CA -0.242 57.758 58.000 -0.000 0.000 1.301 7 F CB -0.181 38.819 39.000 -0.000 0.000 1.848 7 F HN -0.289 nan 8.300 nan 0.000 0.260 8 E N 0.995 121.317 120.200 0.204 0.000 2.085 8 E HA -0.223 4.129 4.350 0.004 0.000 0.194 8 E C 1.835 178.470 176.600 0.058 0.000 0.994 8 E CA 1.576 58.039 56.400 0.104 0.000 0.801 8 E CB -0.231 29.517 29.700 0.079 0.000 0.743 8 E HN 0.203 nan 8.360 nan 0.000 0.453 9 K N 0.458 120.885 120.400 0.045 0.000 2.209 9 K HA -0.121 4.202 4.320 0.004 0.000 0.204 9 K C 1.071 177.671 176.600 0.000 0.000 1.048 9 K CA 1.155 57.452 56.287 0.017 0.000 0.940 9 K CB 0.130 32.635 32.500 0.008 0.000 0.729 9 K HN -0.053 nan 8.250 nan 0.000 0.451 10 K N -0.377 120.017 120.400 -0.010 0.000 2.358 10 K HA 0.074 4.397 4.320 0.004 0.000 0.200 10 K C 0.022 176.618 176.600 -0.007 0.000 1.030 10 K CA 0.178 56.449 56.287 -0.027 0.000 1.097 10 K CB 0.936 33.393 32.500 -0.072 0.000 0.862 10 K HN 0.035 nan 8.250 nan 0.000 0.534 11 S N 1.181 116.892 115.700 0.018 0.000 3.631 11 S HA -0.153 4.319 4.470 0.004 0.000 0.366 11 S C -0.265 174.362 174.600 0.045 0.000 0.993 11 S CA 0.251 58.472 58.200 0.034 0.000 1.167 11 S CB -1.275 61.937 63.200 0.021 0.000 0.909 11 S HN 0.260 nan 8.310 nan 0.000 0.478 12 L N 1.133 122.399 121.223 0.071 0.000 2.334 12 L HA 0.638 4.980 4.340 0.004 0.000 0.273 12 L C 0.722 177.748 176.870 0.261 0.000 1.013 12 L CA -0.839 54.068 54.840 0.111 0.000 0.816 12 L CB 1.648 43.718 42.059 0.018 0.000 1.278 12 L HN 0.380 nan 8.230 nan 0.000 0.431 13 E N 1.308 121.647 120.200 0.231 0.000 2.518 13 E HA 0.560 4.913 4.350 0.004 0.000 0.248 13 E C -1.142 175.566 176.600 0.181 0.000 1.028 13 E CA -0.815 55.693 56.400 0.181 0.000 0.922 13 E CB 2.114 31.860 29.700 0.076 0.000 1.299 13 E HN 0.367 nan 8.360 nan 0.000 0.457 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.173 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494